3-amino-3-(2-chlorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 30568
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(Cl)cccc1)C(N)CCO.Cl
• Canonical SMILES: OCCC(c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c10-8-4-2-1-3-7(8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H
• InChIKey: XGLJSSPZXOXGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-chlorophenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-3-(2-chlorophenyl)propan-1-ol hydrochloride
• Synonyms: 3-Amino-3-(2-chloro-phenyl)-propan-1-ol hydrochloride

Database IDs

• CAS Number: 1159826-18-2
• MDL Number: MFCD06211687
• PubChem SID: 160993875
• PubChem CID: 46736421

CALCULATED PROPERTIES

• Acid pKa: 15.912883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8000774
• LogD (pH = 7.4): -0.57274854
• Log P: 1.1326838
• Molar Refractivity: 50.1641 cm^3
• Polarizability: 19.860003 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false